3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C37H45FN10O2 — CID 118140523

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN5CCCCC5)cc4)CC3)c2F)C1
InChIInChI=1S/C37H45FN10O2/c38-34-36(41-29-7-6-17-47(27-29)33(49)13-14-39)42-35(31-25-40-48-18-5-2-8-32(31)48)43-37(34)46-21-19-45(20-22-46)26-28-9-11-30(12-10-28)50-24-23-44-15-3-1-4-16-44/h2,5,8-12,18,25,29H,1,3-4,6-7,13,15-17,19-24,26-27H2,(H,41,42,43)/t29-/m1/s1
InChIKeyIOWGQIDDWMRCEV-GDLZYMKVSA-N
MW680.83 g/mol
LogP4.43
Rot. Bonds11

About 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140523) has the molecular formula C37H45FN10O2 and a molecular weight of 680.83 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140523
Molecular FormulaC37H45FN10O2
Molecular Weight680.83 g/mol
Exact Mass680.37
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN5CCCCC5)cc4)CC3)c2F)C1
InChIInChI=1S/C37H45FN10O2/c38-34-36(41-29-7-6-17-47(27-29)33(49)13-14-39)42-35(31-25-40-48-18-5-2-8-32(31)48)43-37(34)46-21-19-45(20-22-46)26-28-9-11-30(12-10-28)50-24-23-44-15-3-1-4-16-44/h2,5,8-12,18,25,29H,1,3-4,6-7,13,15-17,19-24,26-27H2,(H,41,42,43)/t29-/m1/s1
InChIKeyIOWGQIDDWMRCEV-GDLZYMKVSA-N
XLogP4.43
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140523) is 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN5CCCCC5)cc4)CC3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is IOWGQIDDWMRCEV-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H45FN10O2/c38-34-36(41-29-7-6-17-47(27-29)33(49)13-14-39)42-35(31-25-40-48-18-5-2-8-32(31)48)43-37(34)46-21-19-45(20-22-46)26-28-9-11-30(12-10-28)50-24-23-44-15-3-1-4-16-44/h2,5,8-12,18,25,29H,1,3-4,6-7,13,15-17,19-24,26-27H2,(H,41,42,43)/t29-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 680.83 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).